Structural and electronic properties of SrAl2O4:Eu2+ from density functional theory calculations
2013; Elsevier BV; Volume: 573; Linguagem: Inglês
10.1016/j.jallcom.2013.04.004
ISSN1873-4669
AutoresMihail Nazarov, M.G. Brik, D. Spassky, Boris Tsukerblat, A. Nor Nazida, M.N. Ahmad-Fauzi,
Tópico(s)Advanced Condensed Matter Physics
ResumoA stoichiometric micro-sized powder SrAl2O4:Eu2+ was synthesized by traditional solid state reaction at 1250 °C. Low-temperature spectroscopic measurements revealed two luminescence bands at 450 nm and 512 nm; their origin was discussed. Theoretical calculations of the structural and optical properties of SrAl2O4:Eu2+ in the framework of the density functional theory (DFT) were carried out; the obtained results were compared with the corresponding experimental data. For the first time, the position of the lowest 4f states of Eu in the host's band gap was calculated for both available Sr positions to be at about 4.5–5 eV above the top of the valence band. Reliability of this result is confirmed by good agreement with the experimental value of the O(2p)–Eu(4f) charge transfer energy, which is equal to about 4.9 eV.
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